REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x18_1_F DATA FIRST_RESID 3 DATA SEQUENCE DVTIVKEGWV QKRGEYIKNW RPRYFLLKTD GSFIGYKEKP QDVDLPYPLN DATA SEQUENCE NFSVAKCQLM KTERPKPNTF IIRCLQWTTV IERTFHVDTP EEREEWTEAI DATA SEQUENCE QAVADRLQRQ E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.308 176.300 0.014 0.000 2.045 3 D CA 0.000 54.007 54.000 0.011 0.000 0.868 3 D CB 0.000 40.806 40.800 0.010 0.000 0.688 4 V N 2.646 122.570 119.914 0.018 0.000 2.498 4 V HA 0.682 4.802 4.120 0.000 0.000 0.279 4 V C 0.719 176.827 176.094 0.024 0.000 1.048 4 V CA 0.655 62.970 62.300 0.024 0.000 0.967 4 V CB 0.881 32.722 31.823 0.030 0.000 0.988 4 V HN 0.741 nan 8.190 nan 0.000 0.473 5 T N 2.066 116.635 114.554 0.025 0.000 2.887 5 T HA 0.712 5.062 4.350 0.000 0.000 0.292 5 T C -0.544 174.176 174.700 0.034 0.000 1.087 5 T CA -0.823 61.292 62.100 0.024 0.000 1.009 5 T CB 1.560 70.436 68.868 0.013 0.000 1.203 5 T HN 0.265 nan 8.240 nan 0.000 0.518 6 I N 2.315 122.906 120.570 0.035 0.000 2.396 6 I HA 0.156 4.326 4.170 0.000 0.000 0.289 6 I C 1.166 177.295 176.117 0.019 0.000 1.056 6 I CA -0.454 60.874 61.300 0.047 0.000 1.365 6 I CB 1.236 39.269 38.000 0.055 0.000 1.407 6 I HN 0.503 nan 8.210 nan 0.000 0.509 7 V N 5.355 125.280 119.914 0.019 0.000 2.500 7 V HA 0.039 4.159 4.120 0.000 0.000 0.243 7 V C 0.680 176.725 176.094 -0.082 0.000 1.039 7 V CA 1.130 63.414 62.300 -0.025 0.000 1.053 7 V CB -0.289 31.521 31.823 -0.021 0.000 0.695 7 V HN 0.729 nan 8.190 nan 0.000 0.463 8 K N 0.377 120.730 120.400 -0.077 0.000 2.546 8 K HA 0.435 4.755 4.320 0.000 0.000 0.264 8 K C -1.631 174.915 176.600 -0.089 0.000 0.937 8 K CA -0.595 55.551 56.287 -0.234 0.000 0.833 8 K CB 2.136 34.273 32.500 -0.606 0.000 1.378 8 K HN 0.428 nan 8.250 nan 0.000 0.432 9 E N 1.673 121.795 120.200 -0.131 0.000 2.356 9 E HA 0.779 5.129 4.350 0.000 0.000 0.275 9 E C -0.655 175.873 176.600 -0.119 0.000 0.904 9 E CA -1.319 55.080 56.400 -0.001 0.000 0.757 9 E CB 2.317 32.054 29.700 0.062 0.000 1.232 9 E HN 0.713 nan 8.360 nan 0.000 0.442 10 G N 1.026 109.646 108.800 -0.299 0.000 2.328 10 G HA2 0.265 4.225 3.960 0.000 0.000 0.295 10 G HA3 0.265 4.225 3.960 0.000 0.000 0.295 10 G C -2.086 172.638 174.900 -0.293 0.000 1.413 10 G CA -1.202 43.768 45.100 -0.216 0.000 0.817 10 G HN 0.421 nan 8.290 nan 0.000 0.546 11 W N 0.521 121.922 121.300 0.167 0.000 2.272 11 W HA 0.515 5.175 4.660 0.000 0.000 0.318 11 W C 0.725 177.389 176.519 0.242 0.000 1.255 11 W CA 0.021 57.518 57.345 0.253 0.000 1.200 11 W CB 1.606 31.233 29.460 0.279 0.000 1.170 11 W HN 0.526 nan 8.180 nan 0.000 0.549 12 V N 0.484 120.687 119.914 0.481 0.000 3.130 12 V HA 0.512 4.632 4.120 0.000 0.000 0.310 12 V C -0.720 175.506 176.094 0.220 0.000 1.158 12 V CA -1.454 61.018 62.300 0.287 0.000 1.029 12 V CB 1.950 33.875 31.823 0.171 0.000 1.057 12 V HN 0.446 nan 8.190 nan 0.000 0.436 13 Q N 1.905 121.683 119.800 -0.036 0.000 2.278 13 Q HA 0.484 4.824 4.340 0.000 0.000 0.257 13 Q C -0.968 175.078 176.000 0.077 0.000 0.928 13 Q CA -0.329 55.419 55.803 -0.092 0.000 0.932 13 Q CB 2.339 30.694 28.738 -0.639 0.000 1.221 13 Q HN 0.812 nan 8.270 nan 0.000 0.434 14 K N 2.666 123.163 120.400 0.163 0.000 2.324 14 K HA 0.350 4.670 4.320 0.000 0.000 0.253 14 K C -0.572 175.983 176.600 -0.075 0.000 0.932 14 K CA -0.657 55.571 56.287 -0.098 0.000 0.799 14 K CB 1.443 33.812 32.500 -0.218 0.000 1.154 14 K HN 0.463 nan 8.250 nan 0.000 0.425 15 R N 1.582 121.849 120.500 -0.389 0.000 2.537 15 R HA 0.078 4.418 4.340 0.000 0.000 0.280 15 R C 0.481 176.564 176.300 -0.362 0.000 1.058 15 R CA 0.050 55.804 56.100 -0.577 0.000 1.057 15 R CB 0.732 30.553 30.300 -0.798 0.000 0.973 15 R HN 0.824 nan 8.270 nan 0.000 0.438 16 G N 1.139 109.778 108.800 -0.269 0.000 2.594 16 G HA2 -0.049 3.911 3.960 0.000 0.000 0.243 16 G HA3 -0.049 3.911 3.960 0.000 0.000 0.243 16 G C 0.554 175.326 174.900 -0.213 0.000 1.229 16 G CA -0.412 44.589 45.100 -0.165 0.000 0.843 16 G HN 0.642 nan 8.290 nan 0.000 0.578 17 E N 0.457 120.543 120.200 -0.190 0.000 2.299 17 E HA -0.012 4.338 4.350 0.000 0.000 0.193 17 E C 1.065 177.370 176.600 -0.492 0.000 0.998 17 E CA 0.947 57.129 56.400 -0.364 0.000 0.851 17 E CB 0.264 29.709 29.700 -0.426 0.000 0.795 17 E HN 0.733 nan 8.360 nan 0.000 0.492 18 Y N -0.088 120.143 120.300 -0.114 0.000 2.594 18 Y HA 0.265 4.815 4.550 0.000 0.000 0.283 18 Y C 1.250 177.094 175.900 -0.094 0.000 1.140 18 Y CA -0.134 57.910 58.100 -0.092 0.000 1.261 18 Y CB 0.714 39.131 38.460 -0.071 0.000 1.358 18 Y HN -0.194 nan 8.280 nan 0.000 0.513 19 I N 1.332 121.945 120.570 0.072 0.000 2.359 19 I HA 0.160 4.330 4.170 0.000 0.000 0.294 19 I C 0.711 176.775 176.117 -0.089 0.000 0.987 19 I CA -0.330 60.964 61.300 -0.009 0.000 1.225 19 I CB 1.782 39.783 38.000 0.002 0.000 1.366 19 I HN 0.073 nan 8.210 nan 0.000 0.466 20 K N 3.326 123.648 120.400 -0.130 0.000 2.362 20 K HA -0.078 4.242 4.320 0.000 0.000 0.200 20 K C 0.616 177.016 176.600 -0.333 0.000 1.046 20 K CA 0.198 56.346 56.287 -0.232 0.000 0.952 20 K CB -0.425 31.950 32.500 -0.209 0.000 0.753 20 K HN 0.728 nan 8.250 nan 0.000 0.466 21 N N 0.777 119.350 118.700 -0.212 0.000 2.120 21 N HA -0.209 4.531 4.740 0.000 0.000 0.216 21 N C -0.715 174.642 175.510 -0.256 0.000 1.303 21 N CA 0.557 53.502 53.050 -0.175 0.000 0.874 21 N CB 0.005 38.475 38.487 -0.029 0.000 1.066 21 N HN 0.026 nan 8.380 nan 0.000 0.442 22 W N -1.042 120.260 121.300 0.004 0.000 2.496 22 W HA 0.567 5.227 4.660 -0.000 0.000 0.327 22 W C 0.509 177.030 176.519 0.003 0.000 1.086 22 W CA -0.803 56.542 57.345 0.000 0.000 1.222 22 W CB 1.203 30.702 29.460 0.064 0.000 1.304 22 W HN 0.145 nan 8.180 nan 0.000 0.547 23 R N 1.901 122.549 120.500 0.248 0.000 2.740 23 R HA 0.429 4.769 4.340 0.000 0.000 0.273 23 R C -2.808 173.605 176.300 0.189 0.000 0.998 23 R CA -2.424 53.780 56.100 0.173 0.000 0.900 23 R CB 1.259 31.630 30.300 0.119 0.000 1.223 23 R HN 0.117 nan 8.270 nan 0.000 0.466 24 P HA 0.310 nan 4.420 nan 0.000 0.275 24 P C -0.609 176.940 177.300 0.415 0.000 1.227 24 P CA -0.321 62.959 63.100 0.301 0.000 0.781 24 P CB 0.768 32.602 31.700 0.225 0.000 0.906 25 R N 2.062 122.871 120.500 0.516 0.000 2.651 25 R HA 0.357 4.697 4.340 0.000 0.000 0.278 25 R C -1.403 175.060 176.300 0.273 0.000 1.010 25 R CA -0.794 55.538 56.100 0.386 0.000 0.896 25 R CB 1.597 32.127 30.300 0.383 0.000 1.211 25 R HN 0.485 nan 8.270 nan 0.000 0.456 26 Y N 2.085 122.209 120.300 -0.294 0.000 2.385 26 Y HA 0.425 4.975 4.550 -0.000 0.000 0.341 26 Y C -1.034 174.724 175.900 -0.236 0.000 0.965 26 Y CA -0.541 57.217 58.100 -0.570 0.000 1.180 26 Y CB 0.549 38.383 38.460 -1.044 0.000 1.139 26 Y HN 0.433 nan 8.280 nan 0.000 0.502 27 F N 5.476 125.155 119.950 -0.452 0.000 2.450 27 F HA 0.564 5.090 4.527 -0.000 0.000 0.332 27 F C -1.140 174.602 175.800 -0.097 0.000 1.093 27 F CA -0.807 56.998 58.000 -0.325 0.000 1.003 27 F CB 1.354 39.955 39.000 -0.664 0.000 1.151 27 F HN 0.236 nan 8.300 nan 0.000 0.474 28 L N 4.151 125.490 121.223 0.192 0.000 2.333 28 L HA 0.497 4.837 4.340 0.000 0.000 0.280 28 L C -1.041 176.105 176.870 0.460 0.000 1.004 28 L CA -0.542 54.484 54.840 0.310 0.000 0.820 28 L CB 1.583 43.788 42.059 0.244 0.000 1.247 28 L HN 0.407 nan 8.230 nan 0.000 0.416 29 L N 4.238 125.786 121.223 0.543 0.000 2.282 29 L HA 0.582 4.922 4.340 0.000 0.000 0.288 29 L C -0.514 176.487 176.870 0.218 0.000 1.033 29 L CA 0.063 55.175 54.840 0.453 0.000 0.807 29 L CB 0.694 42.974 42.059 0.369 0.000 1.209 29 L HN 0.514 nan 8.230 nan 0.000 0.423 30 K N 1.565 122.064 120.400 0.165 0.000 2.295 30 K HA 0.418 4.738 4.320 0.000 0.000 0.239 30 K C 0.851 177.490 176.600 0.066 0.000 0.991 30 K CA 0.026 56.373 56.287 0.099 0.000 0.845 30 K CB 1.765 34.321 32.500 0.094 0.000 1.197 30 K HN 0.700 nan 8.250 nan 0.000 0.441 31 T N -2.458 112.123 114.554 0.044 0.000 3.051 31 T HA -0.126 4.224 4.350 0.000 0.000 0.269 31 T C 1.006 175.724 174.700 0.030 0.000 1.127 31 T CA 1.293 63.409 62.100 0.028 0.000 1.107 31 T CB -0.332 68.546 68.868 0.018 0.000 0.898 31 T HN 0.672 nan 8.240 nan 0.000 0.517 32 D N 0.783 121.208 120.400 0.042 0.000 2.349 32 D HA 0.215 4.855 4.640 0.000 0.000 0.224 32 D C 1.662 177.994 176.300 0.054 0.000 1.029 32 D CA 0.541 54.567 54.000 0.043 0.000 0.879 32 D CB -0.729 40.098 40.800 0.045 0.000 0.906 32 D HN 0.574 nan 8.370 nan 0.000 0.528 33 G N 0.249 109.084 108.800 0.059 0.000 2.195 33 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 33 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 33 G C 0.381 175.346 174.900 0.109 0.000 0.984 33 G CA 0.306 45.450 45.100 0.073 0.000 0.633 33 G HN 0.826 nan 8.290 nan 0.000 0.525 34 S N -0.244 115.520 115.700 0.106 0.000 2.564 34 S HA 0.638 5.108 4.470 0.000 0.000 0.278 34 S C -0.504 174.203 174.600 0.178 0.000 1.333 34 S CA -0.245 58.021 58.200 0.110 0.000 1.048 34 S CB 1.651 64.896 63.200 0.076 0.000 0.900 34 S HN 1.183 nan 8.310 nan 0.000 0.505 35 F N 2.834 122.698 119.950 -0.144 0.000 2.716 35 F HA 0.585 5.112 4.527 0.000 0.000 0.354 35 F C -1.217 174.422 175.800 -0.268 0.000 1.168 35 F CA -1.783 56.105 58.000 -0.187 0.000 1.045 35 F CB 0.722 39.514 39.000 -0.346 0.000 1.311 35 F HN 0.601 nan 8.300 nan 0.000 0.477 36 I N 4.536 124.950 120.570 -0.260 0.000 2.436 36 I HA 0.614 4.784 4.170 0.000 0.000 0.289 36 I C 0.289 175.782 176.117 -1.040 0.000 1.010 36 I CA -0.878 60.110 61.300 -0.519 0.000 1.098 36 I CB 2.052 39.866 38.000 -0.310 0.000 1.266 36 I HN 0.663 nan 8.210 nan 0.000 0.434 37 G N 4.996 112.893 108.800 -1.505 0.000 2.416 37 G HA2 0.703 4.663 3.960 0.000 0.000 0.329 37 G HA3 0.703 4.663 3.960 0.000 0.000 0.329 37 G C -1.630 172.628 174.900 -1.071 0.000 1.173 37 G CA -0.273 43.693 45.100 -1.889 0.000 0.929 37 G HN 0.418 nan 8.290 nan 0.000 0.475 38 Y N 0.029 120.041 120.300 -0.480 0.000 2.576 38 Y HA 0.399 4.949 4.550 -0.000 0.000 0.346 38 Y C 1.460 177.294 175.900 -0.111 0.000 1.018 38 Y CA -0.929 57.036 58.100 -0.225 0.000 1.050 38 Y CB 2.471 40.827 38.460 -0.172 0.000 1.280 38 Y HN 0.487 nan 8.280 nan 0.000 0.474 39 K N 0.641 121.125 120.400 0.141 0.000 2.103 39 K HA -0.038 4.282 4.320 0.000 0.000 0.207 39 K C 0.061 176.820 176.600 0.266 0.000 1.048 39 K CA 2.005 58.399 56.287 0.178 0.000 0.930 39 K CB -0.359 32.221 32.500 0.133 0.000 0.716 39 K HN 0.792 nan 8.250 nan 0.000 0.444 40 E N -1.759 118.526 120.200 0.142 0.000 2.458 40 E HA 0.412 4.762 4.350 0.000 0.000 0.278 40 E C -1.234 175.187 176.600 -0.297 0.000 1.004 40 E CA -1.174 55.273 56.400 0.079 0.000 0.823 40 E CB 0.349 30.131 29.700 0.137 0.000 1.396 40 E HN 0.387 nan 8.360 nan 0.000 0.463 41 K N 1.510 121.572 120.400 -0.563 0.000 2.472 41 K HA 0.129 4.449 4.320 0.000 0.000 0.280 41 K C -1.561 174.709 176.600 -0.550 0.000 1.028 41 K CA -0.847 54.872 56.287 -0.946 0.000 1.045 41 K CB 0.463 32.432 32.500 -0.884 0.000 0.902 41 K HN 0.364 nan 8.250 nan 0.000 0.478 42 P HA -0.213 nan 4.420 nan 0.000 0.218 42 P C 1.340 178.447 177.300 -0.322 0.000 1.149 42 P CA 1.289 64.040 63.100 -0.582 0.000 0.817 42 P CB 0.157 31.340 31.700 -0.861 0.000 0.785 43 Q N 0.434 120.066 119.800 -0.279 0.000 2.291 43 Q HA -0.146 4.194 4.340 0.000 0.000 0.205 43 Q C 1.415 177.335 176.000 -0.134 0.000 0.970 43 Q CA 1.637 57.337 55.803 -0.172 0.000 0.876 43 Q CB -1.442 27.212 28.738 -0.140 0.000 0.935 43 Q HN 0.316 nan 8.270 nan 0.000 0.455 44 D N -1.184 119.126 120.400 -0.150 0.000 2.328 44 D HA 0.384 5.024 4.640 0.000 0.000 0.221 44 D C 0.315 176.571 176.300 -0.072 0.000 1.072 44 D CA 0.962 54.905 54.000 -0.095 0.000 0.850 44 D CB 0.405 41.155 40.800 -0.083 0.000 0.922 44 D HN 0.604 nan 8.370 nan 0.000 0.516 45 V N -0.042 119.820 119.914 -0.087 0.000 2.876 45 V HA 0.310 4.430 4.120 0.000 0.000 0.312 45 V C 0.666 176.729 176.094 -0.051 0.000 1.085 45 V CA -0.791 61.474 62.300 -0.058 0.000 0.945 45 V CB 2.339 34.127 31.823 -0.059 0.000 1.017 45 V HN -0.357 nan 8.190 nan 0.000 0.428 46 D N 2.197 122.580 120.400 -0.029 0.000 2.077 46 D HA 0.156 4.796 4.640 0.000 0.000 0.196 46 D C 0.933 177.223 176.300 -0.016 0.000 0.986 46 D CA 2.717 56.705 54.000 -0.021 0.000 0.829 46 D CB 0.165 40.959 40.800 -0.011 0.000 0.983 46 D HN 1.049 nan 8.370 nan 0.000 0.453 47 L N 1.563 122.783 121.223 -0.006 0.000 2.581 47 L HA 0.463 4.803 4.340 0.000 0.000 0.241 47 L C -2.255 174.629 176.870 0.023 0.000 1.265 47 L CA -1.241 53.603 54.840 0.007 0.000 0.954 47 L CB 0.109 42.174 42.059 0.009 0.000 1.269 47 L HN -0.087 nan 8.230 nan 0.000 0.475 48 P HA 0.285 nan 4.420 nan 0.000 0.252 48 P C -0.034 177.377 177.300 0.184 0.000 1.727 48 P CA 0.282 63.429 63.100 0.079 0.000 1.134 48 P CB -0.578 31.094 31.700 -0.047 0.000 1.876 49 Y N 3.201 123.566 120.300 0.110 0.000 2.632 49 Y HA 0.234 4.784 4.550 0.000 0.000 0.329 49 Y C -1.831 174.082 175.900 0.020 0.000 1.174 49 Y CA -2.658 55.479 58.100 0.061 0.000 1.469 49 Y CB -0.946 37.528 38.460 0.022 0.000 1.242 49 Y HN 0.348 nan 8.280 nan 0.000 0.540 50 P HA 0.297 nan 4.420 nan 0.000 0.271 50 P C 0.586 177.728 177.300 -0.263 0.000 1.216 50 P CA -0.053 62.792 63.100 -0.425 0.000 0.776 50 P CB 1.122 32.529 31.700 -0.488 0.000 0.881 51 L N 1.140 122.180 121.223 -0.305 0.000 2.416 51 L HA 0.139 4.479 4.340 0.000 0.000 0.216 51 L C 0.113 176.891 176.870 -0.154 0.000 1.098 51 L CA 0.821 55.560 54.840 -0.167 0.000 0.840 51 L CB -0.296 41.694 42.059 -0.116 0.000 0.981 51 L HN 0.428 nan 8.230 nan 0.000 0.462 52 N N 0.008 118.551 118.700 -0.262 0.000 2.324 52 N HA 0.323 5.063 4.740 0.000 0.000 0.285 52 N C -1.152 174.238 175.510 -0.200 0.000 1.076 52 N CA -0.556 52.423 53.050 -0.118 0.000 0.864 52 N CB 1.312 39.825 38.487 0.044 0.000 1.632 52 N HN -0.154 nan 8.380 nan 0.000 0.478 53 N N 2.271 120.958 118.700 -0.022 0.000 2.571 53 N HA 0.424 5.164 4.740 0.000 0.000 0.286 53 N C -1.973 173.614 175.510 0.128 0.000 1.138 53 N CA -0.519 52.491 53.050 -0.068 0.000 0.859 53 N CB 0.638 39.086 38.487 -0.065 0.000 1.414 53 N HN 0.492 nan 8.380 nan 0.000 0.529 54 F N -0.027 119.986 119.950 0.105 0.000 2.685 54 F HA 0.685 5.212 4.527 -0.000 0.000 0.315 54 F C -0.246 175.733 175.800 0.298 0.000 1.126 54 F CA -1.127 56.975 58.000 0.169 0.000 0.950 54 F CB 1.075 40.101 39.000 0.044 0.000 1.360 54 F HN 0.144 nan 8.300 nan 0.000 0.469 55 S N 0.090 116.131 115.700 0.567 0.000 2.525 55 S HA 0.544 5.014 4.470 0.000 0.000 0.290 55 S C 0.245 175.162 174.600 0.529 0.000 1.152 55 S CA -0.137 58.308 58.200 0.409 0.000 1.072 55 S CB 1.475 64.847 63.200 0.285 0.000 1.027 55 S HN 1.349 nan 8.310 nan 0.000 0.500 56 V N 2.654 122.760 119.914 0.320 0.000 3.514 56 V HA 0.579 4.699 4.120 0.000 0.000 0.301 56 V C 0.829 176.971 176.094 0.079 0.000 1.346 56 V CA 0.053 62.486 62.300 0.223 0.000 1.156 56 V CB -1.029 30.848 31.823 0.090 0.000 1.029 56 V HN 0.891 nan 8.190 nan 0.000 0.428 57 A N 1.177 124.045 122.820 0.080 0.000 2.567 57 A HA 0.330 4.650 4.320 0.000 0.000 0.240 57 A C 1.138 178.705 177.584 -0.028 0.000 1.053 57 A CA 0.693 52.745 52.037 0.025 0.000 0.755 57 A CB -0.371 18.652 19.000 0.038 0.000 0.978 57 A HN 0.729 nan 8.150 nan 0.000 0.507 58 K N -0.392 119.983 120.400 -0.042 0.000 3.088 58 K HA -0.222 4.098 4.320 0.000 0.000 0.273 58 K C 0.434 176.966 176.600 -0.113 0.000 1.111 58 K CA 0.754 56.999 56.287 -0.069 0.000 0.803 58 K CB -2.890 29.569 32.500 -0.069 0.000 1.226 58 K HN 1.130 nan 8.250 nan 0.000 0.485 59 C N -0.231 119.003 119.300 -0.109 0.000 2.649 59 C HA 0.420 4.880 4.460 0.000 0.000 0.377 59 C C 0.555 175.486 174.990 -0.100 0.000 1.321 59 C CA -0.839 58.091 59.018 -0.148 0.000 2.368 59 C CB 1.008 28.688 27.740 -0.101 0.000 2.597 59 C HN 0.256 nan 8.230 nan 0.000 0.678 60 Q N 1.093 120.833 119.800 -0.100 0.000 2.342 60 Q HA 0.715 5.055 4.340 0.000 0.000 0.267 60 Q C -1.045 174.952 176.000 -0.005 0.000 1.038 60 Q CA -0.332 55.442 55.803 -0.049 0.000 0.832 60 Q CB 2.165 30.873 28.738 -0.051 0.000 1.323 60 Q HN 0.820 nan 8.270 nan 0.000 0.448 61 L N 2.074 123.308 121.223 0.020 0.000 2.386 61 L HA 0.609 4.949 4.340 0.000 0.000 0.271 61 L C -0.522 176.392 176.870 0.073 0.000 0.993 61 L CA -0.591 54.289 54.840 0.066 0.000 0.819 61 L CB 1.694 43.783 42.059 0.049 0.000 1.294 61 L HN 0.357 nan 8.230 nan 0.000 0.414 62 M N 2.338 122.009 119.600 0.117 0.000 2.518 62 M HA 0.489 4.969 4.480 0.000 0.000 0.300 62 M C -1.095 175.299 176.300 0.158 0.000 1.175 62 M CA -0.686 54.679 55.300 0.110 0.000 0.890 62 M CB 2.581 35.237 32.600 0.093 0.000 1.710 62 M HN 0.456 nan 8.290 nan 0.000 0.453 63 K N 1.657 122.135 120.400 0.130 0.000 2.292 63 K HA 0.704 5.024 4.320 0.000 0.000 0.257 63 K C -0.383 176.290 176.600 0.122 0.000 0.940 63 K CA -0.486 55.893 56.287 0.154 0.000 0.811 63 K CB 2.228 34.801 32.500 0.123 0.000 1.120 63 K HN 0.838 nan 8.250 nan 0.000 0.428 64 T N -1.388 113.247 114.554 0.134 0.000 2.865 64 T HA 0.372 4.722 4.350 0.000 0.000 0.294 64 T C 0.077 174.831 174.700 0.091 0.000 1.119 64 T CA -0.840 61.320 62.100 0.100 0.000 1.007 64 T CB 1.750 70.677 68.868 0.098 0.000 1.225 64 T HN 0.377 nan 8.240 nan 0.000 0.515 65 E N -0.029 120.208 120.200 0.062 0.000 2.562 65 E HA 0.254 4.604 4.350 0.000 0.000 0.214 65 E C -0.072 176.541 176.600 0.022 0.000 0.979 65 E CA -0.221 56.203 56.400 0.039 0.000 1.002 65 E CB 0.664 30.382 29.700 0.030 0.000 1.048 65 E HN 0.381 nan 8.360 nan 0.000 0.488 66 R N 0.992 121.515 120.500 0.038 0.000 2.621 66 R HA 0.306 4.646 4.340 0.000 0.000 0.284 66 R C -1.819 174.521 176.300 0.067 0.000 0.998 66 R CA -1.446 54.675 56.100 0.036 0.000 0.895 66 R CB 1.315 31.633 30.300 0.030 0.000 1.195 66 R HN -0.144 nan 8.270 nan 0.000 0.450 67 P HA 0.008 nan 4.420 nan 0.000 0.225 67 P C -0.257 177.043 177.300 0.001 0.000 1.156 67 P CA 0.793 63.931 63.100 0.062 0.000 0.787 67 P CB 0.692 32.459 31.700 0.111 0.000 0.802 68 K N 0.892 121.266 120.400 -0.043 0.000 2.182 68 K HA 0.414 4.734 4.320 0.000 0.000 0.262 68 K C -2.609 173.879 176.600 -0.186 0.000 0.957 68 K CA -2.609 53.511 56.287 -0.278 0.000 0.842 68 K CB 1.329 33.345 32.500 -0.806 0.000 1.099 68 K HN -0.060 nan 8.250 nan 0.000 0.438 69 P HA 0.001 nan 4.420 nan 0.000 0.269 69 P C -0.481 176.807 177.300 -0.021 0.000 1.217 69 P CA 0.079 63.142 63.100 -0.061 0.000 0.783 69 P CB 0.278 31.952 31.700 -0.043 0.000 0.898 70 N N -2.076 116.663 118.700 0.066 0.000 2.758 70 N HA -0.120 4.620 4.740 0.000 0.000 0.248 70 N C -0.704 174.947 175.510 0.234 0.000 1.076 70 N CA 1.009 54.150 53.050 0.151 0.000 0.696 70 N CB -2.327 36.255 38.487 0.158 0.000 0.979 70 N HN 0.385 nan 8.380 nan 0.000 0.550 71 T N 1.149 115.825 114.554 0.204 0.000 2.882 71 T HA 0.630 4.980 4.350 0.000 0.000 0.287 71 T C 0.250 175.159 174.700 0.348 0.000 0.992 71 T CA -0.504 61.746 62.100 0.251 0.000 1.076 71 T CB 0.718 69.708 68.868 0.203 0.000 0.961 71 T HN 0.284 nan 8.240 nan 0.000 0.490 72 F N 1.092 121.184 119.950 0.237 0.000 2.551 72 F HA 0.857 5.384 4.527 0.000 0.000 0.316 72 F C -1.247 174.720 175.800 0.279 0.000 1.089 72 F CA -1.508 56.613 58.000 0.201 0.000 0.915 72 F CB 1.014 40.095 39.000 0.135 0.000 1.186 72 F HN 0.319 nan 8.300 nan 0.000 0.456 73 I N 4.169 124.948 120.570 0.348 0.000 2.498 73 I HA 0.463 4.633 4.170 0.000 0.000 0.290 73 I C -0.843 175.449 176.117 0.291 0.000 1.032 73 I CA -0.778 60.678 61.300 0.261 0.000 1.073 73 I CB 2.214 40.311 38.000 0.163 0.000 1.251 73 I HN 0.587 nan 8.210 nan 0.000 0.426 74 I N 5.796 126.569 120.570 0.339 0.000 2.404 74 I HA 0.530 4.700 4.170 0.000 0.000 0.293 74 I C -0.273 175.995 176.117 0.252 0.000 0.992 74 I CA -0.651 60.835 61.300 0.309 0.000 1.149 74 I CB 1.598 39.882 38.000 0.473 0.000 1.315 74 I HN 0.451 nan 8.210 nan 0.000 0.446 75 R N 4.441 124.943 120.500 0.003 0.000 2.561 75 R HA 0.717 5.057 4.340 0.000 0.000 0.297 75 R C -1.628 174.338 176.300 -0.556 0.000 0.969 75 R CA -0.542 55.455 56.100 -0.173 0.000 0.879 75 R CB 2.231 32.489 30.300 -0.071 0.000 1.178 75 R HN 0.619 nan 8.270 nan 0.000 0.445 76 C N 2.590 121.256 119.300 -1.057 0.000 2.712 76 C HA 0.238 4.698 4.460 0.000 0.000 0.308 76 C C 1.571 176.197 174.990 -0.607 0.000 1.201 76 C CA -0.717 57.699 59.018 -1.003 0.000 1.554 76 C CB 1.486 28.258 27.740 -1.614 0.000 2.117 76 C HN 0.941 nan 8.230 nan 0.000 0.480 77 L N 2.717 123.730 121.223 -0.349 0.000 2.042 77 L HA -0.177 4.163 4.340 0.000 0.000 0.210 77 L C 2.539 179.352 176.870 -0.096 0.000 1.076 77 L CA 2.216 56.955 54.840 -0.168 0.000 0.749 77 L CB -0.395 41.595 42.059 -0.115 0.000 0.893 77 L HN 0.881 nan 8.230 nan 0.000 0.432 78 Q N -1.772 117.968 119.800 -0.099 0.000 2.444 78 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 78 Q C -0.065 176.063 176.000 0.214 0.000 0.948 78 Q CA 0.166 55.998 55.803 0.049 0.000 0.946 78 Q CB -0.695 28.085 28.738 0.069 0.000 1.027 78 Q HN 0.532 nan 8.270 nan 0.000 0.513 79 W N 3.556 124.841 121.300 -0.024 0.000 1.564 79 W HA 0.202 4.862 4.660 0.000 0.000 0.480 79 W C 0.887 177.371 176.519 -0.059 0.000 0.699 79 W CA 0.219 57.533 57.345 -0.052 0.000 1.985 79 W CB -0.857 28.552 29.460 -0.085 0.000 1.738 79 W HN 0.187 nan 8.180 nan 0.000 0.218 80 T N -3.998 110.642 114.554 0.143 0.000 3.081 80 T HA -0.064 4.285 4.350 0.000 0.000 0.255 80 T C 1.470 176.184 174.700 0.023 0.000 1.113 80 T CA 1.070 63.210 62.100 0.067 0.000 1.082 80 T CB 0.166 69.061 68.868 0.045 0.000 0.939 80 T HN 0.055 nan 8.240 nan 0.000 0.506 81 T N 1.713 116.266 114.554 -0.001 0.000 2.781 81 T HA 0.089 4.439 4.350 0.000 0.000 0.252 81 T C 2.037 176.680 174.700 -0.094 0.000 1.039 81 T CA 0.773 62.838 62.100 -0.059 0.000 1.147 81 T CB -0.437 68.371 68.868 -0.099 0.000 0.865 81 T HN 0.197 nan 8.240 nan 0.000 0.423 82 V N 0.955 120.797 119.914 -0.120 0.000 2.788 82 V HA 0.101 4.221 4.120 0.000 0.000 0.251 82 V C 2.537 178.595 176.094 -0.060 0.000 1.068 82 V CA 1.366 63.571 62.300 -0.157 0.000 1.090 82 V CB -0.505 31.147 31.823 -0.285 0.000 0.710 82 V HN 0.670 nan 8.190 nan 0.000 0.467 83 I N -0.535 120.059 120.570 0.040 0.000 4.624 83 I HA -0.352 3.818 4.170 0.000 0.000 0.049 83 I C 0.651 176.867 176.117 0.166 0.000 0.621 83 I CA 2.307 63.656 61.300 0.082 0.000 0.836 83 I CB -1.486 36.523 38.000 0.016 0.000 0.765 83 I HN 0.648 nan 8.210 nan 0.000 0.159 84 E N 1.492 121.755 120.200 0.104 0.000 2.408 84 E HA 0.799 5.149 4.350 0.000 0.000 0.275 84 E C -0.728 175.881 176.600 0.016 0.000 0.935 84 E CA -0.935 55.559 56.400 0.156 0.000 0.775 84 E CB 1.961 31.712 29.700 0.085 0.000 1.277 84 E HN 0.829 nan 8.360 nan 0.000 0.455 85 R N 0.600 121.139 120.500 0.065 0.000 2.562 85 R HA 0.518 4.858 4.340 0.000 0.000 0.298 85 R C -1.108 175.131 176.300 -0.103 0.000 0.961 85 R CA -0.667 55.336 56.100 -0.161 0.000 0.881 85 R CB 2.424 32.561 30.300 -0.271 0.000 1.159 85 R HN 0.542 nan 8.270 nan 0.000 0.450 86 T N 3.246 117.530 114.554 -0.449 0.000 2.841 86 T HA 0.546 4.896 4.350 0.000 0.000 0.285 86 T C -1.034 173.339 174.700 -0.545 0.000 0.991 86 T CA -0.512 61.413 62.100 -0.292 0.000 0.966 86 T CB 0.703 69.443 68.868 -0.213 0.000 0.962 86 T HN 0.256 nan 8.240 nan 0.000 0.438 87 F N 2.567 122.382 119.950 -0.224 0.000 2.588 87 F HA 0.582 5.109 4.527 0.000 0.000 0.314 87 F C 0.437 176.125 175.800 -0.187 0.000 1.069 87 F CA -1.021 56.748 58.000 -0.384 0.000 0.931 87 F CB 1.901 40.107 39.000 -1.324 0.000 1.260 87 F HN 0.635 nan 8.300 nan 0.000 0.465 88 H N 0.176 119.228 119.070 -0.030 0.000 2.930 88 H HA 0.824 5.380 4.556 -0.000 0.000 0.371 88 H C -1.808 173.537 175.328 0.029 0.000 1.169 88 H CA -1.037 54.962 56.048 -0.082 0.000 1.157 88 H CB 1.435 31.004 29.762 -0.323 0.000 1.789 88 H HN 0.619 nan 8.280 nan 0.000 0.547 89 V N -0.141 119.925 119.914 0.252 0.000 3.155 89 V HA 0.290 4.410 4.120 0.000 0.000 0.313 89 V C 0.402 176.635 176.094 0.232 0.000 1.162 89 V CA -0.620 61.826 62.300 0.243 0.000 1.048 89 V CB 1.824 33.873 31.823 0.378 0.000 1.092 89 V HN 0.914 nan 8.190 nan 0.000 0.447 90 D N 0.578 121.090 120.400 0.186 0.000 2.323 90 D HA 0.110 4.750 4.640 0.000 0.000 0.209 90 D C 0.763 177.130 176.300 0.111 0.000 0.973 90 D CA 1.462 55.543 54.000 0.134 0.000 0.874 90 D CB 0.176 41.038 40.800 0.105 0.000 0.930 90 D HN 1.075 nan 8.370 nan 0.000 0.521 91 T N -4.218 110.412 114.554 0.127 0.000 2.906 91 T HA 0.416 4.766 4.350 0.000 0.000 0.295 91 T C -2.283 172.482 174.700 0.109 0.000 1.075 91 T CA -1.604 60.554 62.100 0.097 0.000 1.005 91 T CB 2.239 71.154 68.868 0.078 0.000 1.136 91 T HN -0.346 nan 8.240 nan 0.000 0.498 92 P HA 0.025 nan 4.420 nan 0.000 0.219 92 P C 0.977 178.318 177.300 0.068 0.000 1.150 92 P CA 0.973 64.121 63.100 0.081 0.000 0.814 92 P CB 0.205 31.939 31.700 0.056 0.000 0.787 93 E N 0.207 120.437 120.200 0.051 0.000 2.077 93 E HA -0.202 4.148 4.350 0.000 0.000 0.193 93 E C 2.101 178.714 176.600 0.022 0.000 0.989 93 E CA 1.188 57.603 56.400 0.026 0.000 0.800 93 E CB -0.670 29.040 29.700 0.016 0.000 0.746 93 E HN 0.250 nan 8.360 nan 0.000 0.452 94 E N 0.708 120.945 120.200 0.061 0.000 2.110 94 E HA -0.166 4.184 4.350 0.000 0.000 0.193 94 E C 2.004 178.690 176.600 0.144 0.000 0.988 94 E CA 1.029 57.475 56.400 0.077 0.000 0.804 94 E CB 0.029 29.825 29.700 0.160 0.000 0.745 94 E HN -0.001 nan 8.360 nan 0.000 0.458 95 R N 0.528 121.144 120.500 0.193 0.000 2.073 95 R HA -0.188 4.152 4.340 0.000 0.000 0.234 95 R C 2.039 178.354 176.300 0.026 0.000 1.134 95 R CA 1.912 58.139 56.100 0.212 0.000 0.952 95 R CB -0.363 30.084 30.300 0.244 0.000 0.850 95 R HN 0.167 nan 8.270 nan 0.000 0.433 96 E N 0.836 121.042 120.200 0.010 0.000 2.110 96 E HA -0.159 4.191 4.350 0.000 0.000 0.193 96 E C 1.757 178.301 176.600 -0.094 0.000 0.988 96 E CA 1.595 57.971 56.400 -0.040 0.000 0.804 96 E CB -0.013 29.675 29.700 -0.020 0.000 0.745 96 E HN 0.404 nan 8.360 nan 0.000 0.458 97 E N -0.810 119.318 120.200 -0.120 0.000 2.058 97 E HA -0.221 4.129 4.350 0.000 0.000 0.194 97 E C 2.000 178.431 176.600 -0.282 0.000 0.997 97 E CA 1.368 57.639 56.400 -0.216 0.000 0.801 97 E CB -0.373 29.155 29.700 -0.286 0.000 0.746 97 E HN 0.443 nan 8.360 nan 0.000 0.450 98 W N 0.871 121.995 121.300 -0.293 0.000 2.355 98 W HA -0.182 4.478 4.660 -0.000 0.000 0.309 98 W C 2.964 179.159 176.519 -0.540 0.000 1.206 98 W CA 1.785 58.847 57.345 -0.472 0.000 1.284 98 W CB -0.500 28.468 29.460 -0.819 0.000 1.145 98 W HN 0.158 nan 8.180 nan 0.000 0.502 99 T N -2.256 112.119 114.554 -0.298 0.000 2.904 99 T HA -0.129 4.221 4.350 0.000 0.000 0.267 99 T C 1.330 175.944 174.700 -0.143 0.000 1.059 99 T CA 1.460 63.412 62.100 -0.246 0.000 1.137 99 T CB -0.441 68.320 68.868 -0.178 0.000 0.879 99 T HN 0.198 nan 8.240 nan 0.000 0.467 100 E N 1.557 121.681 120.200 -0.126 0.000 2.072 100 E HA 0.038 4.388 4.350 0.000 0.000 0.191 100 E C 2.643 179.180 176.600 -0.106 0.000 0.985 100 E CA 1.027 57.367 56.400 -0.101 0.000 0.801 100 E CB -0.369 29.274 29.700 -0.095 0.000 0.750 100 E HN 0.657 nan 8.360 nan 0.000 0.452 101 A N 1.088 123.829 122.820 -0.131 0.000 1.877 101 A HA -0.186 4.134 4.320 0.000 0.000 0.216 101 A C 2.191 179.711 177.584 -0.106 0.000 1.186 101 A CA 1.186 53.149 52.037 -0.122 0.000 0.620 101 A CB -0.639 18.265 19.000 -0.159 0.000 0.822 101 A HN 0.143 nan 8.150 nan 0.000 0.443 102 I N -0.891 119.600 120.570 -0.132 0.000 2.179 102 I HA -0.292 3.878 4.170 0.000 0.000 0.242 102 I C 2.787 178.841 176.117 -0.104 0.000 1.088 102 I CA 1.880 63.083 61.300 -0.161 0.000 1.357 102 I CB -0.274 37.584 38.000 -0.237 0.000 1.051 102 I HN 0.394 nan 8.210 nan 0.000 0.409 103 Q N 1.109 120.856 119.800 -0.089 0.000 2.124 103 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 103 Q C 2.120 178.089 176.000 -0.052 0.000 0.977 103 Q CA 2.076 57.841 55.803 -0.062 0.000 0.850 103 Q CB -0.288 28.418 28.738 -0.054 0.000 0.901 103 Q HN 0.499 nan 8.270 nan 0.000 0.429 104 A N -0.699 122.086 122.820 -0.057 0.000 1.902 104 A HA -0.116 4.204 4.320 0.000 0.000 0.217 104 A C 2.261 179.822 177.584 -0.038 0.000 1.181 104 A CA 1.563 53.572 52.037 -0.046 0.000 0.623 104 A CB -0.803 18.166 19.000 -0.052 0.000 0.818 104 A HN 0.266 nan 8.150 nan 0.000 0.443 105 V N -0.156 119.733 119.914 -0.041 0.000 2.295 105 V HA -0.254 3.866 4.120 0.000 0.000 0.246 105 V C 3.072 179.155 176.094 -0.019 0.000 1.049 105 V CA 1.995 64.279 62.300 -0.026 0.000 1.024 105 V CB -1.194 30.613 31.823 -0.027 0.000 0.648 105 V HN 0.615 nan 8.190 nan 0.000 0.447 106 A N -0.215 122.589 122.820 -0.027 0.000 1.933 106 A HA -0.250 4.070 4.320 0.000 0.000 0.218 106 A C 1.972 179.545 177.584 -0.019 0.000 1.175 106 A CA 2.054 54.079 52.037 -0.020 0.000 0.628 106 A CB -0.603 18.380 19.000 -0.029 0.000 0.814 106 A HN 0.554 nan 8.150 nan 0.000 0.444 107 D N -0.860 119.526 120.400 -0.023 0.000 2.117 107 D HA -0.090 4.550 4.640 0.000 0.000 0.198 107 D C 2.266 178.557 176.300 -0.015 0.000 0.982 107 D CA 1.447 55.435 54.000 -0.020 0.000 0.828 107 D CB -0.427 40.359 40.800 -0.023 0.000 0.967 107 D HN 0.324 nan 8.370 nan 0.000 0.464 108 R N 0.346 120.837 120.500 -0.014 0.000 2.096 108 R HA -0.021 4.319 4.340 0.000 0.000 0.235 108 R C 2.526 178.824 176.300 -0.004 0.000 1.127 108 R CA 0.619 56.714 56.100 -0.009 0.000 0.968 108 R CB -1.148 29.147 30.300 -0.009 0.000 0.861 108 R HN 0.332 nan 8.270 nan 0.000 0.440 109 L N 0.267 121.489 121.223 -0.002 0.000 2.093 109 L HA -0.121 4.219 4.340 0.000 0.000 0.208 109 L C 3.036 179.906 176.870 0.000 0.000 1.085 109 L CA 2.004 56.846 54.840 0.003 0.000 0.755 109 L CB -0.709 41.355 42.059 0.009 0.000 0.904 109 L HN 0.356 nan 8.230 nan 0.000 0.435 110 Q N -0.190 119.607 119.800 -0.005 0.000 2.172 110 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 110 Q C 2.075 178.072 176.000 -0.006 0.000 0.964 110 Q CA 0.767 56.566 55.803 -0.007 0.000 0.855 110 Q CB -0.131 28.600 28.738 -0.011 0.000 0.918 110 Q HN 0.428 nan 8.270 nan 0.000 0.444 111 R N 0.512 121.009 120.500 -0.006 0.000 2.346 111 R HA 0.129 4.469 4.340 0.000 0.000 0.199 111 R C 0.797 177.095 176.300 -0.003 0.000 1.015 111 R CA 0.891 56.988 56.100 -0.005 0.000 1.058 111 R CB -0.977 29.319 30.300 -0.007 0.000 0.921 111 R HN 0.576 nan 8.270 nan 0.000 0.475 112 Q N 0.171 119.970 119.800 -0.001 0.000 2.414 112 Q HA 0.569 4.909 4.340 0.000 0.000 0.256 112 Q C -0.323 175.678 176.000 0.003 0.000 0.974 112 Q CA -0.077 55.727 55.803 0.001 0.000 0.723 112 Q CB 0.739 29.479 28.738 0.003 0.000 1.281 112 Q HN 0.404 nan 8.270 nan 0.000 0.470 113 E N 0.000 120.201 120.200 0.002 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.401 56.400 0.001 0.000 0.976 113 E CB 0.000 29.701 29.700 0.002 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440